fcdmft.df.addons module

fcdmft.df.addons.aug_etb(mol, beta=2.0)

To generate the even-tempered auxiliary Gaussian basis

fcdmft.df.addons.aug_etb_for_dfbasis(mol, dfbasis='weigend', beta=2.0, start_at=36)

augment weigend basis with even-tempered gaussian basis exps = alpha*beta^i for i = 1..N

class fcdmft.df.addons.load(eri, dataname='j3c')

Bases: load

load 3c2e integrals from hdf5 file. It can be used in the context manager:

with load(cderifile) as eri:

print(eri.shape)

fcdmft.df.addons.make_auxbasis(mol, mp2fit=False)

Depending on the orbital basis, generating even-tempered Gaussians or the optimized auxiliary basis defined in DEFAULT_AUXBASIS

fcdmft.df.addons.make_auxmol(mol, auxbasis=None)

Generate a fake Mole object which uses the density fitting auxbasis as the basis sets. If auxbasis is not specified, the optimized auxiliary fitting basis set will be generated according to the rules recorded in pyscf.df.addons.DEFAULT_AUXBASIS. If the optimized auxiliary basis is not available (either not specified in DEFAULT_AUXBASIS or the basis set of the required elements not defined in the optimized auxiliary basis), even-tempered Gaussian basis set will be generated.

See also the paper JCTC, 13, 554 about generating auxiliary fitting basis.